1-(2-amino-3-chloro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 91353
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(c1c(c(c(cc1)OC)Cl)N)C
• Canonical SMILES: COc1ccc(c(c1Cl)N)C(=O)C
• InChI: InChI=1S/C9H10ClNO2/c1-5(12)6-3-4-7(13-2)8(10)9(6)11/h3-4H,11H2,1-2H3
• InChIKey: MVFUMUMEMBVBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-chloro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-3-chloro-4-methoxyphenyl)ethanone
• Synonyms: 1-(2-Amino-3-chloro-4-methoxyphenyl)ethan-1-one; 6-Acetyl-2-chloro-3-methoxyaniline; 4-Acetyl-3-amino-2-chloroanisole; 2'-Amino-3'-chloro-4'-methoxyacetophenone; 1-(2-Amino-3-chloro-4-methoxyphenyl)ethanone

Database IDs

• CAS Number: 923289-36-5
• MDL Number: MFCD09831933
• PubChem SID: 162078052
• PubChem CID: 29919988

CALCULATED PROPERTIES

• Acid pKa: 16.304209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.798332
• LogD (pH = 7.4): 1.7983407
• Log P: 1.7983408
• Molar Refractivity: 52.4292 cm^3
• Polarizability: 19.648695 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%